Geometry & MOs

Info

ID:

172705

PubChem CID:

75542159

Reduced:

O3N5H20C21 (1)

Stoich.:

A3B5C20D21 (1)

Weight, g/mol:

508.160283

ΔHf, kcal/mol:

-13.89

Dipole, Da:

7.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.784468

Charge, e:

 0

Chem-info

IUPAC name:

8-[(3,4-diethoxyphenyl)methyl]-12-[(3-methylphenyl)methylsulfanyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,11-trien-7-one

Drug info:

PubChemData

Smile

CC(C)CNC(=O)C1=CC2=C(C=C1)C(=O)[N+](=C3N2C(=O)N=N3)CC4=CC=CC=C4

DOS

IR

Vibrations